3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C6H12F3NO2S — CID 61036607

IUPAC3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-13(11,12)4-2-3-10-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyIFPPEYKJRUYSCS-UHFFFAOYSA-N
MW219.23 g/mol
LogP0.57
Rot. Bonds5

About 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine

3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 61036607) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID61036607
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-13(11,12)4-2-3-10-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyIFPPEYKJRUYSCS-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 61036607) is 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CS(=O)(=O)CCCNCC(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is IFPPEYKJRUYSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-13(11,12)4-2-3-10-5-6(7,8)9/h10H,2-5H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 219.23 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 61036607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).